1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

C15H21IN4S — CID 111038265

IUPAC1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C15H20N4S.HI/c1-15(2,3)19-14(16)17-9-12-10-20-13(18-12)11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3,(H3,16,17,19);1H
InChIKeyNMIOAIKUTGPXDU-UHFFFAOYSA-N
MW416.33 g/mol
LogP3.63
Rot. Bonds3

About 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide

1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111038265) has the molecular formula C15H21IN4S and a molecular weight of 416.33 g/mol. Its IUPAC name is 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111038265
Molecular FormulaC15H21IN4S
Molecular Weight416.33 g/mol
Exact Mass416.05
IUPAC Name1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/Cc1csc(-c2ccccc2)n1.I
InChIInChI=1S/C15H20N4S.HI/c1-15(2,3)19-14(16)17-9-12-10-20-13(18-12)11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3,(H3,16,17,19);1H
InChIKeyNMIOAIKUTGPXDU-UHFFFAOYSA-N
XLogP3.63
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylpropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038263
1-(3-methylbutyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038251
1-(cyclobutylmethyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111038303
1-(3,4-dimethoxyphenyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038290
1,1-diethyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038270
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111038291
2-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111038312
N-tert-butyl-2-[[N-ethyl-N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384967
1-(3-ethoxypropyl)-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 111038280
2-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylguanidine;hydroiodide
CID 110927510
N'-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111038327
2-methyl-1-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111975161

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide (CID 111038265) is 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/Cc1csc(-c2ccccc2)n1.I.
What is the InChIKey of 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is NMIOAIKUTGPXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4S.HI/c1-15(2,3)19-14(16)17-9-12-10-20-13(18-12)11-7-5-4-6-8-11;/h4-8,10H,9H2,1-3H3,(H3,16,17,19);1H.
What are the key properties of 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide?
1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 416.33 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111038265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).